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Ca8In2Pb

Alexandria ALEX

Alex-ID: agm005909497 · Space group: Immm (#71)

Basic Information

Formula
Ca8In2Pb
Alex-ID
agm005909497
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
364.58
ų
Cell a
5.4513
Å
Cell b
8.1871
Å
Cell c
9.5369
Å
α angle
115.42
°
β angle
106.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca8In2Pb
Ca
8.00 · 72.7%
In
2.00 · 18.2%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
-0.3098
eV/atom
Corrected total energy
-28.6719
eV
Raw total energy
-28.6719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
6.1917
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

AB2C8_1013_spg71

Decomposition

Ca8In3 Ca2Pb Ca

Computed at

2023-09-25 03:40:11

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005909497).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005909497
data_agm005909497
_cell_length_a     5.45132
_cell_length_b     8.18708
_cell_length_c     9.53690
_cell_angle_alpha  115.42105
_cell_angle_beta   106.64634
_cell_angle_gamma  89.99980
_cell_volume       364.57628
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.65375 0.87753 0.30740 1.00000
  Ca2 Ca 0.34628 0.57024 0.69266 1.00000
  Ca3 Ca 0.16414 0.16404 0.32799 1.00000
  Ca4 Ca 0.99995 0.29105 0.99995 1.00000
  Ca5 Ca 0.83586 0.83596 0.67201 1.00000
  Ca6 Ca 0.65372 0.42976 0.30734 1.00000
  Ca7 Ca 0.34625 0.12247 0.69260 1.00000
  Ca8 Ca 0.00005 0.70894 0.00005 1.00000
  In1 In 0.18664 0.68643 0.37318 1.00000
  In2 In 0.81336 0.31357 0.62682 1.00000
  Pb1 Pb 0.50000 0.00000 0.00000 1.00000
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